[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate

C20H16BrNO4 — CID 19669242

IUPAC[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1
InChIInChI=1S/C20H16BrNO4/c1-2-5-18(23)25-14-10-8-13(9-11-14)12-17-20(24)26-19(22-17)15-6-3-4-7-16(15)21/h3-4,6-12H,2,5H2,1H3/b17-12-
InChIKeyQQSKWXPIWCQERL-ATVHPVEESA-N
MW414.26 g/mol
LogP4.50
Rot. Bonds5

About [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate

[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (PubChem CID 19669242) has the molecular formula C20H16BrNO4 and a molecular weight of 414.26 g/mol. Its IUPAC name is [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
PubChem CID19669242
Molecular FormulaC20H16BrNO4
Molecular Weight414.26 g/mol
Exact Mass413.03
IUPAC Name[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1
InChIInChI=1S/C20H16BrNO4/c1-2-5-18(23)25-14-10-8-13(9-11-14)12-17-20(24)26-19(22-17)15-6-3-4-7-16(15)21/h3-4,6-12H,2,5H2,1H3/b17-12-
InChIKeyQQSKWXPIWCQERL-ATVHPVEESA-N
XLogP4.50
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19669245
(4Z)-2-(2-bromophenyl)-4-[(4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199428
(4E)-2-(2-bromophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1357622
(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669489
(4Z)-2-(2-bromophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203780
2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4018317
(4Z)-2-(2-bromophenyl)-4-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669251
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19662723
(4Z)-2-(2-bromophenyl)-4-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669275
[4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19665311
(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 94832007
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3089569

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The IUPAC name of [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (CID 19669242) is [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.
What is the SMILES notation for [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The canonical SMILES for [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is CCCC(=O)Oc1ccc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1.
What is the InChIKey of [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The InChIKey is QQSKWXPIWCQERL-ATVHPVEESA-N. The full InChI is InChI=1S/C20H16BrNO4/c1-2-5-18(23)25-14-10-8-13(9-11-14)12-17-20(24)26-19(22-17)15-6-3-4-7-16(15)21/h3-4,6-12H,2,5H2,1H3/b17-12-.
What are the key properties of [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate has a molecular weight of 414.26 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is sourced from PubChem (CID 19669242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).